2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid

C24H29FN2O5S — CID 45254228

IUPAC2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1C(F)C(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C24H29FN2O5S/c1-15-17(12-16-8-4-5-9-20(16)33(31,32)26-10-6-7-11-26)21-18(27(15)22(25)23(29)30)13-24(2,3)14-19(21)28/h4-5,8-9,22H,6-7,10-14H2,1-3H3,(H,29,30)
InChIKeyFIPNGTHRHXOZGD-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.88
Rot. Bonds6

About 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid

2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 45254228) has the molecular formula C24H29FN2O5S and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
PubChem CID45254228
Molecular FormulaC24H29FN2O5S
Molecular Weight476.57 g/mol
Exact Mass476.18
IUPAC Name2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1C(F)C(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C24H29FN2O5S/c1-15-17(12-16-8-4-5-9-20(16)33(31,32)26-10-6-7-11-26)21-18(27(15)22(25)23(29)30)13-24(2,3)14-19(21)28/h4-5,8-9,22H,6-7,10-14H2,1-3H3,(H,29,30)
InChIKeyFIPNGTHRHXOZGD-UHFFFAOYSA-N
XLogP3.88
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid (CID 45254228) is 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c2c(n1C(F)C(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is FIPNGTHRHXOZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5S/c1-15-17(12-16-8-4-5-9-20(16)33(31,32)26-10-6-7-11-26)21-18(27(15)22(25)23(29)30)13-24(2,3)14-19(21)28/h4-5,8-9,22H,6-7,10-14H2,1-3H3,(H,29,30).
What are the key properties of 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid?
2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 476.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 45254228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).